def get_wann_phonon(jid="JVASP-1002", factor=15.633302):
"""Download phonon WTBH if available."""
# Requires phonopy
from jarvis.io.phonopy.outputs import get_phonon_tb
fls = data("raw_files")
for i in fls["FD-ELAST"]:
if isinstance(i, dict):
if i["name"].split(".zip")[0] == jid:
r = requests.get(i["download_url"])
z = zipfile.ZipFile(io.BytesIO(r.content))
vrun_path = z.read("vasprun.xml").decode("utf-8")
fd, path = tempfile.mkstemp()
with os.fdopen(fd, "w") as tmp:
tmp.write(vrun_path)
vrun = Vasprun(path)
fc = vrun.phonon_data()["force_constants"]
atoms = vrun.all_structures[0]
# print(atoms)
# atoms = Atoms.from_poscar(pos)
# print(atoms)
fd, path = tempfile.mkstemp()
get_phonon_tb(fc=fc, atoms=atoms, out_file=path, factor=factor)
# cvn = Spacegroup3D(atoms).conventional_standard_structure
w = WannierHam(path)
return w, atoms
def test_download(jid="JVASP-1002"):
for i in fls["FD-ELAST"]:
if isinstance(i, dict):
if i["name"].split(".zip")[0] == jid:
print(i)
r = requests.get(i["download_url"])
z = zipfile.ZipFile(io.BytesIO(r.content))
vrun_path = z.read("vasprun.xml").decode("utf-8")
fd, path = tempfile.mkstemp()
with os.fdopen(fd, "w") as tmp:
tmp.write(vrun_path)
vrun = Vasprun(path)
fc = vrun.phonon_data()["force_constants"]
atoms = vrun.all_structures[0]
print(atoms)
# atoms = Atoms.from_poscar(pos)
print(atoms)
fd, path = tempfile.mkstemp()
get_phonon_tb(fc=fc, atoms=atoms, out_file=path)
cvn = Spacegroup3D(atoms).conventional_standard_structure
w = WannierHam(path)
# print ('atoms',atoms)
w.get_bandstructure_plot(atoms=atoms, yrange=[0, 550])